3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole

C13H14BrFN2 — CID 82871989

IUPAC3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)c2ccccc2F)n1
InChIInChI=1S/C13H14BrFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3
InChIKeyOBZIJOMZQPOCFW-UHFFFAOYSA-N
MW297.17 g/mol
LogP3.28
Rot. Bonds4

About 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole

3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole (PubChem CID 82871989) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
PubChem CID82871989
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole
SMILESCn1ccc(CC(CBr)c2ccccc2F)n1
InChIInChI=1S/C13H14BrFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3
InChIKeyOBZIJOMZQPOCFW-UHFFFAOYSA-N
XLogP3.28
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-ol
CID 82872185
3-[3-chloro-2-(2-fluorophenyl)propyl]-1-methylpyrazole
CID 82871988
N-ethyl-2-(2-fluorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82871545
1-(1,3-dibromopropan-2-yl)-2-fluorobenzene
CID 79456002
1-(2-bromo-3-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025271
1-[1-bromo-3-(2-fluorophenyl)propan-2-yl]-2-fluorobenzene
CID 79454615
4-bromo-5-[3-bromo-2-(2-fluorophenyl)propyl]-3-ethyl-1-methylpyrazole
CID 79455153
2-(2-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82872011
5-[3-bromo-2-(2-fluorophenyl)propyl]-1-propan-2-yl-1,2,4-triazole
CID 79454619
3-[2-(bromomethyl)-3,3-dimethylbutyl]-1-methylpyrazole
CID 83142428
N-ethyl-1-(2-fluorophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82877543
1-(2,6-difluorophenyl)-N-methyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 105025395

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The IUPAC name of 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole (CID 82871989) is 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole is Cn1ccc(CC(CBr)c2ccccc2F)n1.
What is the InChIKey of 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
The InChIKey is OBZIJOMZQPOCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-17-7-6-11(16-17)8-10(9-14)12-4-2-3-5-13(12)15/h2-7,10H,8-9H2,1H3.
What are the key properties of 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole?
3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole has a molecular weight of 297.17 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(2-fluorophenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 82871989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).